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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

HF/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -894.1829856     -894.5418423     0.3588567     -894.0998802 0.4419621
cm-1   3921.2     3412.9     508.4      
eV -24331.956 0.486 -24331.470 -24341.721 0.423 -24341.298 9.765 0.063 9.828 -24329.695 12.026
A scaling factor of 0.9042 was used for the vibrational zero-point energy (VZPE).